2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid

C28H30FNO4 — CID 90711431

IUPAC2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid
SMILESCC(C)CC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30FNO4/c1-20(2)11-16-25(23-14-12-22(13-15-23)21-7-4-3-5-8-21)30-34-18-17-33-26-10-6-9-24(28(26)29)19-27(31)32/h3-10,12-16,20,30H,11,17-19H2,1-2H3,(H,31,32)
InChIKeyJPWKGXOKHJQMJC-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.11
Rot. Bonds12

About 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid

2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 90711431) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid
PubChem CID90711431
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid
SMILESCC(C)CC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30FNO4/c1-20(2)11-16-25(23-14-12-22(13-15-23)21-7-4-3-5-8-21)30-34-18-17-33-26-10-6-9-24(28(26)29)19-27(31)32/h3-10,12-16,20,30H,11,17-19H2,1-2H3,(H,31,32)
InChIKeyJPWKGXOKHJQMJC-UHFFFAOYSA-N
XLogP6.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid (CID 90711431) is 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid is CC(C)CC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The InChIKey is JPWKGXOKHJQMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-20(2)11-16-25(23-14-12-22(13-15-23)21-7-4-3-5-8-21)30-34-18-17-33-26-10-6-9-24(28(26)29)19-27(31)32/h3-10,12-16,20,30H,11,17-19H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 463.55 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 90711431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).